USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 149 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 ASN : amide:sc= -1.44 X(o=-1.4,f=-1.6!) USER MOD Set 1.2: A 15 LYS NZ :NH3+ -179:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -2.76! USER MOD Single : A 9 GLN : amide:sc= -0.817 K(o=-0.82,f=-1.8!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.162 K(o=-0.16,f=-1.4) USER MOD Single : A 22 LYS NZ :NH3+ -159:sc=-0.000646 (180deg=-0.331) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -2.439 7.794 -3.869 1.00 1.00 N ATOM 16 CA PRO A 2 -2.162 6.985 -2.695 1.00 1.00 C ATOM 17 C PRO A 2 -2.005 5.510 -3.034 1.00 1.00 C ATOM 18 O PRO A 2 -2.989 4.794 -3.225 1.00 1.00 O ATOM 19 CB PRO A 2 -3.403 7.208 -1.845 1.00 1.00 C ATOM 20 CG PRO A 2 -4.513 7.423 -2.827 1.00 1.00 C ATOM 21 CD PRO A 2 -3.883 7.859 -4.133 1.00 1.00 C ATOM 0 HA PRO A 2 -1.227 7.260 -2.207 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -3.603 6.348 -1.206 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.283 8.071 -1.190 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.087 6.507 -2.965 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.206 8.181 -2.463 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.169 7.201 -4.954 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.193 8.867 -4.409 1.00 1.00 H new ATOM 29 N CYS A 3 -0.761 5.066 -3.107 1.00 1.00 N ATOM 30 CA CYS A 3 -0.453 3.675 -3.422 1.00 1.00 C ATOM 31 C CYS A 3 -1.233 2.722 -2.525 1.00 1.00 C ATOM 32 O CYS A 3 -1.909 1.810 -3.004 1.00 1.00 O ATOM 33 CB CYS A 3 1.036 3.419 -3.270 1.00 1.00 C ATOM 34 SG CYS A 3 1.594 1.823 -3.950 1.00 1.00 S ATOM 0 H CYS A 3 0.060 5.651 -2.952 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.747 3.493 -4.456 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.583 4.222 -3.763 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.294 3.460 -2.212 1.00 1.00 H new ATOM 39 N TYR A 4 -1.135 2.942 -1.219 1.00 1.00 N ATOM 40 CA TYR A 4 -1.831 2.106 -0.249 1.00 1.00 C ATOM 41 C TYR A 4 -3.309 1.969 -0.597 1.00 1.00 C ATOM 42 O TYR A 4 -3.776 0.883 -0.934 1.00 1.00 O ATOM 43 CB TYR A 4 -1.679 2.672 1.150 1.00 1.00 C ATOM 44 CG TYR A 4 -2.127 1.711 2.221 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.738 0.378 2.182 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.944 2.128 3.262 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.151 -0.513 3.150 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.362 1.242 4.234 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.962 -0.077 4.172 1.00 1.00 C ATOM 50 OH TYR A 4 -3.382 -0.961 5.138 1.00 1.00 O ATOM 0 H TYR A 4 -0.580 3.693 -0.808 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.378 1.115 -0.282 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.635 2.936 1.319 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.257 3.593 1.229 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.102 0.034 1.380 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.257 3.160 3.312 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.840 -1.546 3.106 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.999 1.579 5.039 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.947 -0.492 5.787 1.00 1.00 H new ATOM 60 N GLU A 5 -4.039 3.079 -0.521 1.00 1.00 N ATOM 61 CA GLU A 5 -5.466 3.079 -0.834 1.00 1.00 C ATOM 62 C GLU A 5 -5.727 2.402 -2.177 1.00 1.00 C ATOM 63 O GLU A 5 -6.666 1.616 -2.314 1.00 1.00 O ATOM 64 CB GLU A 5 -6.007 4.512 -0.852 1.00 1.00 C ATOM 65 CG GLU A 5 -7.075 4.771 0.198 1.00 1.00 C ATOM 66 CD GLU A 5 -8.205 5.638 -0.321 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.971 5.160 -1.184 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.325 6.794 0.136 1.00 1.00 O ATOM 0 H GLU A 5 -3.667 3.988 -0.246 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.984 2.516 -0.058 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.181 5.206 -0.697 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.420 4.724 -1.838 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.480 3.819 0.541 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.620 5.254 1.063 1.00 1.00 H new ATOM 75 N VAL A 6 -4.880 2.695 -3.163 1.00 1.00 N ATOM 76 CA VAL A 6 -5.017 2.096 -4.482 1.00 1.00 C ATOM 77 C VAL A 6 -5.051 0.577 -4.357 1.00 1.00 C ATOM 78 O VAL A 6 -5.871 -0.094 -4.983 1.00 1.00 O ATOM 79 CB VAL A 6 -3.860 2.523 -5.407 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.857 1.713 -6.697 1.00 1.00 C ATOM 81 CG2 VAL A 6 -3.945 4.012 -5.708 1.00 1.00 C ATOM 0 H VAL A 6 -4.096 3.341 -3.070 1.00 1.00 H new ATOM 0 HA VAL A 6 -5.951 2.445 -4.923 1.00 1.00 H new ATOM 0 HB VAL A 6 -2.922 2.325 -4.888 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.030 2.037 -7.328 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.741 0.655 -6.462 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.798 1.866 -7.225 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.122 4.299 -6.362 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -4.893 4.230 -6.201 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -3.882 4.576 -4.777 1.00 1.00 H new ATOM 91 N CYS A 7 -4.166 0.047 -3.519 1.00 1.00 N ATOM 92 CA CYS A 7 -4.105 -1.386 -3.278 1.00 1.00 C ATOM 93 C CYS A 7 -5.330 -1.825 -2.489 1.00 1.00 C ATOM 94 O CYS A 7 -6.046 -2.740 -2.888 1.00 1.00 O ATOM 95 CB CYS A 7 -2.829 -1.743 -2.517 1.00 1.00 C ATOM 96 SG CYS A 7 -2.155 -3.387 -2.917 1.00 1.00 S ATOM 0 H CYS A 7 -3.481 0.592 -2.995 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.092 -1.907 -4.235 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.070 -0.990 -2.730 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.033 -1.697 -1.447 1.00 1.00 H new ATOM 101 N LEU A 8 -5.582 -1.144 -1.377 1.00 1.00 N ATOM 102 CA LEU A 8 -6.730 -1.437 -0.545 1.00 1.00 C ATOM 103 C LEU A 8 -7.996 -1.510 -1.390 1.00 1.00 C ATOM 104 O LEU A 8 -8.955 -2.195 -1.036 1.00 1.00 O ATOM 105 CB LEU A 8 -6.862 -0.355 0.521 1.00 1.00 C ATOM 106 CG LEU A 8 -5.653 -0.211 1.444 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.917 0.840 2.513 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.304 -1.550 2.080 1.00 1.00 C ATOM 0 H LEU A 8 -4.999 -0.381 -1.034 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.591 -2.405 -0.063 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.040 0.601 0.028 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.741 -0.569 1.129 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.802 0.117 0.847 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.044 0.928 3.160 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.114 1.801 2.038 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.782 0.545 3.108 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.441 -1.428 2.734 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.153 -1.908 2.662 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -5.069 -2.273 1.299 1.00 1.00 H new ATOM 120 N GLN A 9 -7.980 -0.802 -2.516 1.00 1.00 N ATOM 121 CA GLN A 9 -9.111 -0.787 -3.429 1.00 1.00 C ATOM 122 C GLN A 9 -9.283 -2.149 -4.097 1.00 1.00 C ATOM 123 O GLN A 9 -9.105 -2.290 -5.307 1.00 1.00 O ATOM 124 CB GLN A 9 -8.930 0.306 -4.482 1.00 1.00 C ATOM 125 CG GLN A 9 -9.813 1.518 -4.246 1.00 1.00 C ATOM 126 CD GLN A 9 -11.279 1.155 -4.105 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.747 0.827 -3.015 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.011 1.212 -5.211 1.00 1.00 N ATOM 0 H GLN A 9 -7.191 -0.230 -2.816 1.00 1.00 H new ATOM 0 HA GLN A 9 -10.013 -0.571 -2.856 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.887 0.622 -4.493 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.148 -0.108 -5.467 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.482 2.034 -3.344 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.694 2.216 -5.074 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.581 1.489 -6.093 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.003 0.979 -5.178 1.00 1.00 H new ATOM 137 N GLN A 10 -9.636 -3.144 -3.287 1.00 1.00 N ATOM 138 CA GLN A 10 -9.856 -4.506 -3.751 1.00 1.00 C ATOM 139 C GLN A 10 -8.549 -5.208 -4.104 1.00 1.00 C ATOM 140 O GLN A 10 -8.416 -5.798 -5.177 1.00 1.00 O ATOM 141 CB GLN A 10 -10.809 -4.508 -4.941 1.00 1.00 C ATOM 142 CG GLN A 10 -12.270 -4.541 -4.534 1.00 1.00 C ATOM 143 CD GLN A 10 -13.093 -5.492 -5.381 1.00 1.00 C ATOM 144 OE1 GLN A 10 -13.459 -6.580 -4.936 1.00 1.00 O ATOM 145 NE2 GLN A 10 -13.387 -5.086 -6.611 1.00 1.00 N ATOM 0 H GLN A 10 -9.778 -3.024 -2.284 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.308 -5.066 -2.932 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -10.627 -3.620 -5.546 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.594 -5.372 -5.570 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.345 -4.836 -3.487 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -12.687 -3.537 -4.613 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -13.063 -4.176 -6.939 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -13.937 -5.684 -7.228 1.00 1.00 H new ATOM 154 N HIS A 11 -7.591 -5.159 -3.182 1.00 1.00 N ATOM 155 CA HIS A 11 -6.300 -5.811 -3.385 1.00 1.00 C ATOM 156 C HIS A 11 -5.678 -6.205 -2.047 1.00 1.00 C ATOM 157 O HIS A 11 -6.303 -6.063 -0.997 1.00 1.00 O ATOM 158 CB HIS A 11 -5.347 -4.902 -4.164 1.00 1.00 C ATOM 159 CG HIS A 11 -4.544 -5.623 -5.201 1.00 1.00 C ATOM 160 ND1 HIS A 11 -4.432 -6.997 -5.248 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.809 -5.153 -6.238 1.00 1.00 C ATOM 162 CE1 HIS A 11 -3.662 -7.340 -6.266 1.00 1.00 C ATOM 163 NE2 HIS A 11 -3.273 -6.240 -6.883 1.00 1.00 N ATOM 0 H HIS A 11 -7.684 -4.676 -2.289 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.469 -6.715 -3.970 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.924 -4.113 -4.647 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.668 -4.416 -3.463 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.671 -4.116 -6.507 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -3.396 -8.349 -6.545 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.671 -6.203 -7.706 1.00 1.00 H new ATOM 172 N GLY A 12 -4.447 -6.706 -2.093 1.00 1.00 N ATOM 173 CA GLY A 12 -3.764 -7.119 -0.878 1.00 1.00 C ATOM 174 C GLY A 12 -3.765 -6.046 0.194 1.00 1.00 C ATOM 175 O GLY A 12 -4.209 -4.922 -0.043 1.00 1.00 O ATOM 0 H GLY A 12 -3.909 -6.834 -2.950 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.242 -8.017 -0.486 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.734 -7.384 -1.118 1.00 1.00 H new ATOM 179 N ASN A 13 -3.275 -6.395 1.380 1.00 1.00 N ATOM 180 CA ASN A 13 -3.223 -5.468 2.494 1.00 1.00 C ATOM 181 C ASN A 13 -1.835 -4.844 2.625 1.00 1.00 C ATOM 182 O ASN A 13 -1.054 -4.828 1.673 1.00 1.00 O ATOM 183 CB ASN A 13 -3.587 -6.195 3.789 1.00 1.00 C ATOM 184 CG ASN A 13 -4.416 -7.446 3.555 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.270 -7.482 2.669 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.167 -8.478 4.352 1.00 1.00 N ATOM 0 H ASN A 13 -2.907 -7.323 1.590 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.941 -4.669 2.308 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.672 -6.465 4.317 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.140 -5.515 4.437 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -4.693 -9.345 4.243 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.450 -8.404 5.073 1.00 1.00 H new ATOM 193 N VAL A 14 -1.538 -4.334 3.817 1.00 1.00 N ATOM 194 CA VAL A 14 -0.253 -3.709 4.099 1.00 1.00 C ATOM 195 C VAL A 14 0.912 -4.630 3.745 1.00 1.00 C ATOM 196 O VAL A 14 1.818 -4.246 3.011 1.00 1.00 O ATOM 197 CB VAL A 14 -0.155 -3.328 5.589 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.251 -2.869 5.951 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.173 -2.253 5.932 1.00 1.00 C ATOM 0 H VAL A 14 -2.179 -4.343 4.610 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.190 -2.813 3.481 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.377 -4.218 6.177 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.287 -2.607 7.009 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.959 -3.673 5.752 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.515 -1.997 5.352 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.089 -1.996 6.988 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.984 -1.366 5.327 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.177 -2.624 5.727 1.00 1.00 H new ATOM 209 N LYS A 15 0.882 -5.838 4.293 1.00 1.00 N ATOM 210 CA LYS A 15 1.935 -6.832 4.072 1.00 1.00 C ATOM 211 C LYS A 15 2.528 -6.765 2.662 1.00 1.00 C ATOM 212 O LYS A 15 3.660 -6.319 2.477 1.00 1.00 O ATOM 213 CB LYS A 15 1.397 -8.236 4.334 1.00 1.00 C ATOM 214 CG LYS A 15 0.932 -8.455 5.764 1.00 1.00 C ATOM 215 CD LYS A 15 0.119 -9.733 5.895 1.00 1.00 C ATOM 216 CE LYS A 15 -1.339 -9.506 5.532 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.260 -10.229 6.451 1.00 1.00 N ATOM 0 H LYS A 15 0.130 -6.160 4.903 1.00 1.00 H new ATOM 0 HA LYS A 15 2.737 -6.600 4.773 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.565 -8.429 3.657 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.174 -8.963 4.099 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.797 -8.503 6.426 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.331 -7.605 6.087 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.541 -10.502 5.247 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.187 -10.105 6.917 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.559 -8.439 5.564 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -1.514 -9.837 4.508 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.244 -10.062 6.159 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.057 -11.248 6.415 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.124 -9.883 7.422 1.00 1.00 H new ATOM 231 N GLU A 16 1.767 -7.231 1.679 1.00 1.00 N ATOM 232 CA GLU A 16 2.229 -7.247 0.293 1.00 1.00 C ATOM 233 C GLU A 16 2.333 -5.843 -0.300 1.00 1.00 C ATOM 234 O GLU A 16 3.414 -5.407 -0.695 1.00 1.00 O ATOM 235 CB GLU A 16 1.292 -8.103 -0.562 1.00 1.00 C ATOM 236 CG GLU A 16 2.018 -8.965 -1.582 1.00 1.00 C ATOM 237 CD GLU A 16 1.122 -10.027 -2.190 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.130 -9.658 -2.853 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.414 -11.227 -2.003 1.00 1.00 O ATOM 0 H GLU A 16 0.827 -7.603 1.814 1.00 1.00 H new ATOM 0 HA GLU A 16 3.230 -7.678 0.291 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.703 -8.746 0.092 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.591 -7.451 -1.083 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.412 -8.329 -2.375 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.872 -9.445 -1.105 1.00 1.00 H new ATOM 246 N CYS A 17 1.202 -5.151 -0.380 1.00 1.00 N ATOM 247 CA CYS A 17 1.156 -3.803 -0.948 1.00 1.00 C ATOM 248 C CYS A 17 2.305 -2.932 -0.446 1.00 1.00 C ATOM 249 O CYS A 17 2.819 -2.087 -1.180 1.00 1.00 O ATOM 250 CB CYS A 17 -0.182 -3.142 -0.624 1.00 1.00 C ATOM 251 SG CYS A 17 -1.629 -4.137 -1.107 1.00 1.00 S ATOM 0 H CYS A 17 0.300 -5.501 -0.058 1.00 1.00 H new ATOM 0 HA CYS A 17 1.263 -3.899 -2.028 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.229 -2.945 0.447 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.232 -2.177 -1.128 1.00 1.00 H new ATOM 256 N GLU A 18 2.705 -3.139 0.802 1.00 1.00 N ATOM 257 CA GLU A 18 3.795 -2.363 1.386 1.00 1.00 C ATOM 258 C GLU A 18 5.131 -2.739 0.759 1.00 1.00 C ATOM 259 O GLU A 18 5.868 -1.877 0.284 1.00 1.00 O ATOM 260 CB GLU A 18 3.855 -2.569 2.901 1.00 1.00 C ATOM 261 CG GLU A 18 4.930 -1.741 3.586 1.00 1.00 C ATOM 262 CD GLU A 18 4.553 -1.357 5.003 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.791 -2.168 5.922 1.00 1.00 O ATOM 264 OE2 GLU A 18 4.020 -0.243 5.194 1.00 1.00 O ATOM 0 H GLU A 18 2.295 -3.833 1.427 1.00 1.00 H new ATOM 0 HA GLU A 18 3.599 -1.311 1.180 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.886 -2.318 3.332 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.033 -3.624 3.109 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.863 -2.305 3.602 1.00 1.00 H new ATOM 0 HG3 GLU A 18 5.113 -0.837 3.005 1.00 1.00 H new ATOM 271 N GLU A 19 5.442 -4.030 0.762 1.00 1.00 N ATOM 272 CA GLU A 19 6.694 -4.512 0.191 1.00 1.00 C ATOM 273 C GLU A 19 6.690 -4.387 -1.331 1.00 1.00 C ATOM 274 O GLU A 19 7.746 -4.368 -1.963 1.00 1.00 O ATOM 275 CB GLU A 19 6.935 -5.968 0.594 1.00 1.00 C ATOM 276 CG GLU A 19 8.401 -6.305 0.813 1.00 1.00 C ATOM 277 CD GLU A 19 8.695 -7.780 0.622 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.364 -8.316 -0.457 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.256 -8.398 1.550 1.00 1.00 O ATOM 0 H GLU A 19 4.846 -4.760 1.152 1.00 1.00 H new ATOM 0 HA GLU A 19 7.501 -3.893 0.583 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.382 -6.179 1.509 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.532 -6.622 -0.180 1.00 1.00 H new ATOM 0 HG2 GLU A 19 9.011 -5.724 0.121 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.692 -6.008 1.821 1.00 1.00 H new ATOM 286 N ALA A 20 5.498 -4.304 -1.914 1.00 1.00 N ATOM 287 CA ALA A 20 5.364 -4.184 -3.360 1.00 1.00 C ATOM 288 C ALA A 20 5.469 -2.730 -3.811 1.00 1.00 C ATOM 289 O ALA A 20 5.794 -2.453 -4.966 1.00 1.00 O ATOM 290 CB ALA A 20 4.044 -4.785 -3.818 1.00 1.00 C ATOM 0 H ALA A 20 4.613 -4.318 -1.407 1.00 1.00 H new ATOM 0 HA ALA A 20 6.184 -4.736 -3.819 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.956 -4.689 -4.900 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.010 -5.839 -3.543 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.219 -4.258 -3.339 1.00 1.00 H new ATOM 296 N CYS A 21 5.188 -1.802 -2.900 1.00 1.00 N ATOM 297 CA CYS A 21 5.249 -0.380 -3.221 1.00 1.00 C ATOM 298 C CYS A 21 6.447 0.287 -2.550 1.00 1.00 C ATOM 299 O CYS A 21 7.015 1.238 -3.086 1.00 1.00 O ATOM 300 CB CYS A 21 3.957 0.316 -2.788 1.00 1.00 C ATOM 301 SG CYS A 21 3.607 1.861 -3.688 1.00 1.00 S ATOM 0 H CYS A 21 4.917 -2.008 -1.938 1.00 1.00 H new ATOM 0 HA CYS A 21 5.365 -0.285 -4.301 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.122 -0.371 -2.928 1.00 1.00 H new ATOM 0 HB3 CYS A 21 4.014 0.534 -1.722 1.00 1.00 H new ATOM 306 N LYS A 22 6.823 -0.223 -1.376 1.00 1.00 N ATOM 307 CA LYS A 22 7.951 0.308 -0.613 1.00 1.00 C ATOM 308 C LYS A 22 8.087 1.818 -0.772 1.00 1.00 C ATOM 309 O LYS A 22 9.192 2.349 -0.879 1.00 1.00 O ATOM 310 CB LYS A 22 9.238 -0.392 -1.030 1.00 1.00 C ATOM 311 CG LYS A 22 9.359 -1.789 -0.449 1.00 1.00 C ATOM 312 CD LYS A 22 9.283 -1.765 1.071 1.00 1.00 C ATOM 313 CE LYS A 22 10.512 -2.396 1.706 1.00 1.00 C ATOM 314 NZ LYS A 22 10.215 -3.738 2.279 1.00 1.00 N ATOM 0 H LYS A 22 6.356 -1.012 -0.930 1.00 1.00 H new ATOM 0 HA LYS A 22 7.761 0.111 0.442 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.279 -0.450 -2.118 1.00 1.00 H new ATOM 0 HB3 LYS A 22 10.092 0.205 -0.710 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.563 -2.420 -0.845 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.304 -2.234 -0.761 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.184 -0.735 1.414 1.00 1.00 H new ATOM 0 HD3 LYS A 22 8.390 -2.297 1.399 1.00 1.00 H new ATOM 0 HE2 LYS A 22 11.300 -2.487 0.959 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.891 -1.742 2.491 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.935 -3.979 2.990 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 9.277 -3.724 2.727 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 10.226 -4.450 1.521 1.00 1.00 H new